[
  {
    "molid": "mol13734",
    "smiles": "COC1=CC2CCC1(C(=O)O)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC1=C[C@H]2CC[C@]1(C(=O)O)CC2",
        "std_free_energy": -3.954547882080078,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC1=C[C@H]2CC[C@]1(C(=O)[O-])CC2",
        "std_free_energy": -8.883440017700195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4499998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.44999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]